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Compound Detail

CHEMBL3904177

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Cc1nc2cnc3cc(F)c(-c4ccc(Oc5cccn(C)c5=O)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904177
Phase Preclinical
Structure Type MOL
InChI Key HTHDXKQVWMYVAF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

576.0
MW (Da)
5.00
ALogP
8
HBA
1
HBD
102.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27ClFN5O4
MW 576.03
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
CHEMBL2111351
 IC50 8.07 8.07 8.5 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.07 8.07 8.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) IC50 = 8.5 nM 8.07 Cascade Assay: A BRAF-MEK-ERK cascade assay is used to evaluate the effects of t... -
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 8.5 nM 8.07 Radioactive Binding Assay: The radioactive filter binding assay is standardized ... -
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 8.5 nM 8.07 TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev... -

Data from ChEMBL 36 via Core Engine